({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 584862
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C16H16N6O3S/c1-21-9-19-20-16(21)26-15-3-2-14(25-15)6-22(4-12-7-23-10-17-12)5-13-8-24-11-18-13/h2-3,7-11H,4-6H2,1H3
• InChIKey: ZRUDLILKDYEWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)bis(1,3-oxazol-4-ylmethyl)amine
• 别名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)bis(1,3-oxazol-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5483718
• LogD (pH = 7.4): 0.57722634
• Log P: 0.57760686
• 摩尔折射率: 96.0696 cm^3
• 极化性: 35.85805 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.67
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 8